Abstract:Structures
of [Ce(GGG)]3+ and [Ce(GGG – H)]2+ have
been investigated by DFT calculations. The two lowest-energy
structures of the triply charged metal complex have the peptide in
either the iminol or conventional zwitterionic form, and these ions
have almost identical energies. In the doubly charged complex, the
iminol and charge-solvated structures are the best structures on the
potential energy surface, but the latter is favored. In both iminol
structures, the metal ion coordinates to the iminol oxygen rat… Show more
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